diff --git a/doc/src/fix_ti_spring.rst b/doc/src/fix_ti_spring.rst index 08bd6ff2a8..303564456e 100644 --- a/doc/src/fix_ti_spring.rst +++ b/doc/src/fix_ti_spring.rst @@ -120,22 +120,28 @@ increase in computational resources cost. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -This fix writes the original coordinates of tethered atoms to :doc:`binary restart files `, so that the spring effect will be the -same in a restarted simulation. See the :doc:`read restart ` command for info on how to re-specify a fix -in an input script that reads a restart file, so that the operation of -the fix continues in an uninterrupted fashion. +This fix writes the original coordinates of tethered atoms to +:doc:`binary restart files `, so that the spring effect will +be the same in a restarted simulation. See the :doc:`read restart +` command for info on how to re-specify a fix in an +input script that reads a restart file, so that the operation of the +fix continues in an uninterrupted fashion. -The :doc:`fix modify ` *energy* option is supported by this -fix to add the energy stored in the per-atom springs to the system's -potential energy as part of :doc:`thermodynamic output `. +The :doc:`fix modify ` *energy* option is supported by +this fix to add the energy stored in the per-atom springs to the +system's potential energy as part of :doc:`thermodynamic output +`. This fix computes a global scalar and a global vector quantities which can be accessed by various :doc:`output commands `. The scalar is an energy which is the sum of the spring energy for each -atom, where the per-atom energy is 0.5 \* k \* r\^2. The vector has 2 -positions, the first one is the coupling parameter lambda and the -second one is the time derivative of lambda. The scalar and vector -values calculated by this fix are "extensive". +atom, where the per-atom energy is 0.5 \* k \* r\^2. The vector stores +2 values. The first value is the coupling parameter lambda. The +second value is the derivative of lambda with respect to the integer +timestep *s*, i.e. d lambda / ds. In order to obtain d lambda / dt, +where t is simulation time, this 2nd value needs to be divided by the +timestep size (e.g. 0.5 fs). The scalar and vector values calculated +by this fix are "extensive". No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command.